Abstract
The electronic structure of hexagonal ZrO2 nanotubes, pure and doped with N and P atoms, has been calculated by the linearized augmented cylindrical wave method. The calculated band structures and densities of states demonstrate that the substitution of nitrogen or phosphorus for a part of the oxygen atoms leads to a decrease in the optical gap from 4 to 1.95 and 1.9 eV, which makes such nanotubes candidate materials for creation of electrodes for electrochemical photolysis of water.
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Original Russian Text © P.N. D’yachkov, 2018, published in Zhurnal Neorganicheskoi Khimii, 2018, Vol. 63, No. 8, pp. 1043–1045.
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D’yachkov, P.N. Effect of Nitrogen and Phosphorus Dopants on the Electronic Properties of ZrO2 Nanotubes. Russ. J. Inorg. Chem. 63, 1076–1078 (2018). https://doi.org/10.1134/S0036023618080041
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DOI: https://doi.org/10.1134/S0036023618080041